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	hartrees
Energy at 0K	-53.193304
Energy at 298.15K	-53.199196
HF Energy	-53.119262
Nuclear repulsion energy	31.892037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2627	2627	0.00	325.43	0.07	0.13
2	A_g	2172	2172	0.00	89.46	0.05	0.09
3	A_g	1198	1198	0.00	6.09	0.66	0.80
4	A_g	803	803	0.00	19.91	0.16	0.27
5	A_u	841	841	0.00	0.00	0.00	0.00
6	B_1g	2705	2705	0.00	127.50	0.75	0.86
7	B_1g	933	933	0.00	0.47	0.75	0.86
8	B_1u	1995	1995	10.70	0.00	0.00	0.00
9	B_1u	988	988	23.71	0.00	0.00	0.00
10	B_2g	1870	1870	0.00	4.40	0.75	0.86
11	B_2g	883	883	0.00	0.03	0.75	0.86
12	B_2u	2723	2723	177.87	0.00	0.00	0.00
13	B_2u	952	952	0.83	0.00	0.00	0.00
14	B_2u	363	363	15.96	0.00	0.00	0.00
15	B_3g	1030	1030	0.00	6.05	0.75	0.86
16	B_3u	2611	2611	149.41	0.00	0.00	0.00
17	B_3u	1725	1725	504.61	0.00	0.00	0.00
18	B_3u	1186	1186	80.85	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.889	0.000	0.000
B2	-0.889	0.000	0.000
H3	0.000	0.000	0.981
H4	0.000	0.000	-0.981
H5	1.467	1.047	0.000
H6	1.467	-1.047	0.000
H7	-1.467	1.047	0.000
H8	-1.467	-1.047	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7774	1.3236	1.3236	1.1955	1.1955	2.5774	2.5774
B2	1.7774		1.3236	1.3236	2.5774	2.5774	1.1955	1.1955
H3	1.3236	1.3236		1.9617	2.0514	2.0514	2.0514	2.0514
H4	1.3236	1.3236	1.9617		2.0514	2.0514	2.0514	2.0514
H5	1.1955	2.5774	2.0514	2.0514		2.0931	2.9333	3.6035
H6	1.1955	2.5774	2.0514	2.0514	2.0931		3.6035	2.9333
H7	2.5774	1.1955	2.0514	2.0514	2.9333	3.6035		2.0931
H8	2.5774	1.1955	2.0514	2.0514	3.6035	2.9333	2.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.357	B1	H4	B2	84.357
H3	B1	H4	95.643	H3	B1	H5	108.942
H3	B1	H6	108.942	H3	B2	H4	95.643
H3	B2	H7	108.942	H3	B2	H8	108.942
H4	B1	H5	108.942	H4	B1	H6	108.942
H4	B2	H7	108.942	H4	B2	H8	108.942
H5	B1	H6	122.179	H7	B2	H8	122.179

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-1.993
2	B	-1.993
3	H	0.636
4	H	0.636
5	H	0.678
6	H	0.678
7	H	0.678
8	H	0.678

<r²>	33.747
(<r²>)^1/2	5.809

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)